Datasets

S. Mukherjee, M. Kar, M. Bhati, X. Gao, M. Barbatti, On the short and long phosphorescence lifetimes of aromatic carbonyls, Dataset, figshare (2023). 10.6084/m9.figshare.22277548.v1
Associated publication, DOI: 10.1007/s00214-023-03020-w

G. Braun, I. Borges Jr, A. J. A. Aquino, H. Lischka, F. Plasser, S. Andrade do Monte, E. Ventura, S. Mukherjee, M. Barbatti, Pyrene fluorescence data obtained by nonadiabatic dynamics calculations, Dataset, Zenodo (2022). DOI: 10.5281/zenodo.6807624
Associated publication, DOI: 10.1063/5.0113908

M. Pinheiro Jr, S. Zhang, P. O. Dral, M. Barbatti, WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets, Dataset, Zenodo (2022). DOI: 10.5281/zenodo.7032334 | Interactive version
Associated publication, DOI: 10.26434/chemrxiv-2022-zmg55

R. Mansour, J. M. Toldo, M. Barbatti, DC-FSSH dynamics results for anti and syn conformers of adenosine, Dataset, figshare (2022). DOI: 10.6084/m9.figshare.19794130.v1
Associated publication, DOI: 10.1021/acs.jpclett.2c01554

R. Mansour, S. Mukherjee, M. Pinheiro Jr, M. Barbatti, FSSH dynamics results for 6 and 7 protonated azaindoles, Dataset, figshare (2022). DOI: 10.6084/m9.figshare.19448165.v3
Associated publication, DOI: 10.1039/D2CP01056A

M. Pinheiro Jr, S. Mukherjee, M. Barbatti, Cartesian coordinates of 7-AIH+ (cc-pVDZ), Dataset, figshare (2021). DOI: 10.6084/m9.figshare.14823126.v2
Associated publication, DOI:10.1039/D2CP01056A

M. Pinheiro Jr, M. Mithun, M. Barbatti, PSB4 Nonadiabatic Dynamics Dataset, Dataset, figshare (2022). DOI: 10.6084/m9.figshare.c.5889632.v2
Associated publication, DOI:

E. Ventura, S. Andrade do Monte, M. T. do Casal, M. Pinheiro, Jr., J. M. Toldo, M. Barbatti, QM/MM nonadiabatic trajectories for cytosine in argon, benzene and water, Dataset, Zenodo (2022). DOI: 10.5281/zenodo.5883863
Associated publication, DOI: 10.1039/D2CP00686C 

M. Pinheiro Jr, F. Ge, N. Ferré, P. O. Dral, M. Barbatti, Choosing the right molecular machine learning potential, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.c.2878631.v1 | Interactive version
Associated publication, DOI: 10.1039/D1SC03564A

M. Barbatti, Ethylene DC-FSSH: Momentum Adjustment, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.13522856.v2
Associated publication, DOI: 10.1021/acs.jctc.1c00012

M. Barbatti, Ethylene DC-FSSH: TD-BA, Dataset, FigShare (2021). DOI: 10.6084/m9.figshare.14010311.v1
Associated publication, DOI: 10.12688/openreseurope.13624.2

M. T. do Casal, J. M. Toldo, M. Pinheiro Jr, M. Barbatti, Fulvene DC-FSSH, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.14446998.v1
Associated publication, DOI: 10.12688/openreseurope.13624.2

M. Pinheiro Jr, S. Mukherjee, M. Barbatti, SBH trajectories data, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.14873094.v1
Associated publication, DOI: 10.1098/rsta.2020.0382

S. Mukherjee, MCTDH and ML-MCTDH simulation Data for SBH model, Dataset, figshare (2021). DOI: 10.6084/m9.figshare.14869089.v1
Associated publication, DOI: 10.1098/rsta.2020.0382

M. Krug, M. Wagner, T. A. Schaub, W.-S. Zhang, C. M. Schüßlbauer, J. D. R. Ascherl, P. M. Münich, R. R. Schröder, F. Gröhn, P. O. Dral, M. Barbatti, D. M. Guldi, M. Kivala, Experimental Crystal Structure Determination, Dataset, CCDC 1985470 (2020). DOI: 10.5517/ccdc.csd.cc24n1f9
Associated publication, DOI: 10.1002/anie.202003504

T. T. Abiola, N. d. N. Rodrigues, C. Ho, D. J. L. Coxon, M. D. Horbury, J. M. Toldo, M. T. do Casal, B. Rioux, C. Peyrot, M. M. Mention, P. Balaguer, M. Barbatti, F. Allais, V. G. Stavros, New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic, Dataset, Zenodo (2020). DOI: 10.5281/zenodo.4321973
Associated publication, DOI: DOI: 10.1021/acs.jpclett.0c03004